1-(3-methylphenyl)non-1-yn-3-one

C16H20O — CID 177473538

IUPAC1-(3-methylphenyl)non-1-yn-3-one
SMILESCCCCCCC(=O)C#Cc1cccc(C)c1
InChIInChI=1S/C16H20O/c1-3-4-5-6-10-16(17)12-11-15-9-7-8-14(2)13-15/h7-9,13H,3-6,10H2,1-2H3
InChIKeyKNFKWJHOVHTQRH-UHFFFAOYSA-N
MW228.34 g/mol
LogP3.89
Rot. Bonds5

About 1-(3-methylphenyl)non-1-yn-3-one

1-(3-methylphenyl)non-1-yn-3-one (PubChem CID 177473538) has the molecular formula C16H20O and a molecular weight of 228.34 g/mol. Its IUPAC name is 1-(3-methylphenyl)non-1-yn-3-one.

Molecular Properties

Compound Name1-(3-methylphenyl)non-1-yn-3-one
PubChem CID177473538
Molecular FormulaC16H20O
Molecular Weight228.34 g/mol
Exact Mass228.15
IUPAC Name1-(3-methylphenyl)non-1-yn-3-one
SMILESCCCCCCC(=O)C#Cc1cccc(C)c1
InChIInChI=1S/C16H20O/c1-3-4-5-6-10-16(17)12-11-15-9-7-8-14(2)13-15/h7-9,13H,3-6,10H2,1-2H3
InChIKeyKNFKWJHOVHTQRH-UHFFFAOYSA-N
XLogP3.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxy-5-methylphenyl)dodecan-1-one
CID 158719542
1-(3-methylphenyl)sulfanylundecan-2-one
CID 66088123
1-(2-methoxy-5-methylphenyl)undecan-1-one
CID 114968931
1-(2-methylphenyl)hept-1-yn-3-one
CID 102368811
10-O-(3-methylphenyl) 1-O-pentyl decanedioate
CID 91704298
1-O-heptyl 10-O-(3-methylphenyl) decanedioate
CID 91704301
1-(2-bromo-4-methylphenyl)heptan-1-one
CID 114966698
1-(2-fluoro-4-methylphenyl)octan-1-one
CID 114966540
1-(2-amino-5-methylphenyl)nonan-1-one
CID 116581263
1-(2-fluoro-5-methylphenyl)decan-1-one
CID 114966456
1-(2,6-dimethylphenyl)nonan-1-one
CID 114026790
1-methyl-3-oct-1-en-2-ylbenzene
CID 102357647

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)non-1-yn-3-one?
The IUPAC name of 1-(3-methylphenyl)non-1-yn-3-one (CID 177473538) is 1-(3-methylphenyl)non-1-yn-3-one.
What is the SMILES notation for 1-(3-methylphenyl)non-1-yn-3-one?
The canonical SMILES for 1-(3-methylphenyl)non-1-yn-3-one is CCCCCCC(=O)C#Cc1cccc(C)c1.
What is the InChIKey of 1-(3-methylphenyl)non-1-yn-3-one?
The InChIKey is KNFKWJHOVHTQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O/c1-3-4-5-6-10-16(17)12-11-15-9-7-8-14(2)13-15/h7-9,13H,3-6,10H2,1-2H3.
What are the key properties of 1-(3-methylphenyl)non-1-yn-3-one?
1-(3-methylphenyl)non-1-yn-3-one has a molecular weight of 228.34 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)non-1-yn-3-one is sourced from PubChem (CID 177473538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).